2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]acetamide

C13H16F3N7O — CID 56816320

IUPAC2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]acetamide
SMILESNC(=O)CN1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C13H16F3N7O/c14-13(15,16)12-19-18-10-2-3-11(20-23(10)12)22-5-1-4-21(6-7-22)8-9(17)24/h2-3H,1,4-8H2,(H2,17,24)
InChIKeyDHAOZSRBVVADBG-UHFFFAOYSA-N
MW343.31 g/mol
LogP0.14
Rot. Bonds3

About 2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]acetamide

2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]acetamide (PubChem CID 56816320) has the molecular formula C13H16F3N7O and a molecular weight of 343.31 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]acetamide
PubChem CID56816320
Molecular FormulaC13H16F3N7O
Molecular Weight343.31 g/mol
Exact Mass343.14
IUPAC Name2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]acetamide
SMILESNC(=O)CN1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C13H16F3N7O/c14-13(15,16)12-19-18-10-2-3-11(20-23(10)12)22-5-1-4-21(6-7-22)8-9(17)24/h2-3H,1,4-8H2,(H2,17,24)
InChIKeyDHAOZSRBVVADBG-UHFFFAOYSA-N
XLogP0.14
TPSA92.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of 2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]acetamide (CID 56816320) is 2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]acetamide is NC(=O)CN1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is DHAOZSRBVVADBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N7O/c14-13(15,16)12-19-18-10-2-3-11(20-23(10)12)22-5-1-4-21(6-7-22)8-9(17)24/h2-3H,1,4-8H2,(H2,17,24).
What are the key properties of 2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]acetamide?
2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 343.31 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 56816320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).